hexadecyl(4-prop-2-enoyloxybutyl)phosphinic acid

C23H45O4P — CID 139843854

IUPAChexadecyl(4-prop-2-enoyloxybutyl)phosphinic acid
SMILESC=CC(=O)OCCCCP(=O)(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C23H45O4P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21-28(25,26)22-19-17-20-27-23(24)4-2/h4H,2-3,5-22H2,1H3,(H,25,26)
InChIKeyTWZZZCUVRBFDDE-UHFFFAOYSA-N
MW416.58 g/mol
LogP7.25
Rot. Bonds21

About hexadecyl(4-prop-2-enoyloxybutyl)phosphinic acid

hexadecyl(4-prop-2-enoyloxybutyl)phosphinic acid (PubChem CID 139843854) has the molecular formula C23H45O4P and a molecular weight of 416.58 g/mol. Its IUPAC name is hexadecyl(4-prop-2-enoyloxybutyl)phosphinic acid.

Molecular Properties

Compound Namehexadecyl(4-prop-2-enoyloxybutyl)phosphinic acid
PubChem CID139843854
Molecular FormulaC23H45O4P
Molecular Weight416.58 g/mol
Exact Mass416.31
IUPAC Namehexadecyl(4-prop-2-enoyloxybutyl)phosphinic acid
SMILESC=CC(=O)OCCCCP(=O)(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C23H45O4P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21-28(25,26)22-19-17-20-27-23(24)4-2/h4H,2-3,5-22H2,1H3,(H,25,26)
InChIKeyTWZZZCUVRBFDDE-UHFFFAOYSA-N
XLogP7.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.58
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

octyl(6-prop-2-enoyloxyhexyl)phosphinic acid
CID 139843819
pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
hexadecyl prop-2-enoate;hydrofluoride
CID 159337716
azane;octyl prop-2-enoate
CID 175482602
octyl prop-2-enoate;prop-2-enoic acid
CID 87340168
ethane-1,2-diol;hexyl prop-2-enoate
CID 87769837

Frequently Asked Questions

What is the IUPAC name of hexadecyl(4-prop-2-enoyloxybutyl)phosphinic acid?
The IUPAC name of hexadecyl(4-prop-2-enoyloxybutyl)phosphinic acid (CID 139843854) is hexadecyl(4-prop-2-enoyloxybutyl)phosphinic acid.
What is the SMILES notation for hexadecyl(4-prop-2-enoyloxybutyl)phosphinic acid?
The canonical SMILES for hexadecyl(4-prop-2-enoyloxybutyl)phosphinic acid is C=CC(=O)OCCCCP(=O)(O)CCCCCCCCCCCCCCCC.
What is the InChIKey of hexadecyl(4-prop-2-enoyloxybutyl)phosphinic acid?
The InChIKey is TWZZZCUVRBFDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45O4P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21-28(25,26)22-19-17-20-27-23(24)4-2/h4H,2-3,5-22H2,1H3,(H,25,26).
What are the key properties of hexadecyl(4-prop-2-enoyloxybutyl)phosphinic acid?
hexadecyl(4-prop-2-enoyloxybutyl)phosphinic acid has a molecular weight of 416.58 g/mol, XLogP of 7.25, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl(4-prop-2-enoyloxybutyl)phosphinic acid is sourced from PubChem (CID 139843854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).